N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide

C42H44N6O4 — CID 112500333

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H44N6O4/c1-28-38(42(51)48(32-12-14-35(49)15-13-32)33-23-30-16-17-44(2)40(30)43-25-33)24-39(45(28)3)36-10-6-7-11-37(36)41(50)47-26-31-9-5-4-8-29(31)22-34(47)27-46-18-20-52-21-19-46/h4-15,23-25,34,49H,16-22,26-27H2,1-3H3/t34-/m0/s1
InChIKeyIRXJZFNPPRJDDD-UMSFTDKQSA-N
MW696.85 g/mol
LogP5.97
Rot. Bonds7

About N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (PubChem CID 112500333) has the molecular formula C42H44N6O4 and a molecular weight of 696.85 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
PubChem CID112500333
Molecular FormulaC42H44N6O4
Molecular Weight696.85 g/mol
Exact Mass696.34
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C42H44N6O4/c1-28-38(42(51)48(32-12-14-35(49)15-13-32)33-23-30-16-17-44(2)40(30)43-25-33)24-39(45(28)3)36-10-6-7-11-37(36)41(50)47-26-31-9-5-4-8-29(31)22-34(47)27-46-18-20-52-21-19-46/h4-15,23-25,34,49H,16-22,26-27H2,1-3H3/t34-/m0/s1
InChIKeyIRXJZFNPPRJDDD-UMSFTDKQSA-N
XLogP5.97
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide (CID 112500333) is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
The InChIKey is IRXJZFNPPRJDDD-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44N6O4/c1-28-38(42(51)48(32-12-14-35(49)15-13-32)33-23-30-16-17-44(2)40(30)43-25-33)24-39(45(28)3)36-10-6-7-11-37(36)41(50)47-26-31-9-5-4-8-29(31)22-34(47)27-46-18-20-52-21-19-46/h4-15,23-25,34,49H,16-22,26-27H2,1-3H3/t34-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide has a molecular weight of 696.85 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)-5-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).